2,4-bis(dodecylsulfanyl)-5-nitro-benzenecarbonitrile

Systemtic Name: 2,4-bis(dodecylsulfanyl)-5-nitro-benzenecarbonitrile Openeye Name: 2,4-bis(dodecylsulfanyl)-5-nitro-benzonitrile CAS Name: 2,4-bis(dodecylthio)-5-nitrobenzonitrile IUPAC Name: 2,4-bis(dodecylsulfanyl)-5-nitrobenzonitrile Traditional Name: 2,4-bis(laurylthio)-5-nitro-benzonitrile Formula: C31H52N2O2S2 MolecularWeight: 548.88678

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=CC(=C(C=C1C#N)[N+](=O)[O-])SCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCSC1=CC(=C(C=C1C#N)[N+](=O)[O-])SCCCCCCCCCCCC

InChI

InChI=1S/C31H52N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-36-30-26-31(29(33(34)35)25-28(30)27-32)37-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3